4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C19H20FN3O3 — CID 133362943

IUPAC4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESO=[N+]([O-])c1c(F)cccc1N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C19H20FN3O3/c20-15-7-4-8-16(19(15)23(24)25)22-12-17-18(13-22)26-10-9-21(17)11-14-5-2-1-3-6-14/h1-8,17-18H,9-13H2
InChIKeyCETHYDPFUUFHHS-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.82
Rot. Bonds4

About 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133362943) has the molecular formula C19H20FN3O3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133362943
Molecular FormulaC19H20FN3O3
Molecular Weight357.38 g/mol
Exact Mass357.15
IUPAC Name4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESO=[N+]([O-])c1c(F)cccc1N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C19H20FN3O3/c20-15-7-4-8-16(19(15)23(24)25)22-12-17-18(13-22)26-10-9-21(17)11-14-5-2-1-3-6-14/h1-8,17-18H,9-13H2
InChIKeyCETHYDPFUUFHHS-UHFFFAOYSA-N
XLogP2.82
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133362967
(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 100876754
(4aR,7aR)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98793023
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile
CID 133362920
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone
CID 98878257
4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133362943) is 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is O=[N+]([O-])c1c(F)cccc1N1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is CETHYDPFUUFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-15-7-4-8-16(19(15)23(24)25)22-12-17-18(13-22)26-10-9-21(17)11-14-5-2-1-3-6-14/h1-8,17-18H,9-13H2.
What are the key properties of 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 357.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133362943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).